2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C21H16ClFN2O3S — CID 5152713

IUPAC2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCCOc3ccccc3F)cc12
InChIInChI=1S/C21H16ClFN2O3S/c1-13-16-12-19(21(26)28-11-10-27-18-5-3-2-4-17(18)23)29-20(16)25(24-13)15-8-6-14(22)7-9-15/h2-9,12H,10-11H2,1H3
InChIKeyQXZSHWOQODXALF-UHFFFAOYSA-N
MW430.89 g/mol
LogP5.42
Rot. Bonds6

About 2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 5152713) has the molecular formula C21H16ClFN2O3S and a molecular weight of 430.89 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID5152713
Molecular FormulaC21H16ClFN2O3S
Molecular Weight430.89 g/mol
Exact Mass430.06
IUPAC Name2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCCOc3ccccc3F)cc12
InChIInChI=1S/C21H16ClFN2O3S/c1-13-16-12-19(21(26)28-11-10-27-18-5-3-2-4-17(18)23)29-20(16)25(24-13)15-8-6-14(22)7-9-15/h2-9,12H,10-11H2,1H3
InChIKeyQXZSHWOQODXALF-UHFFFAOYSA-N
XLogP5.42
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.89
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2538375
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
(5-chlorothiophen-2-yl)methyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2577395
2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 39903158
(2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3626411
(2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16596183
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16530098
[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23883659
2-(2-chlorophenoxy)ethyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3970434
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3953992
2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2577468
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569443

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 5152713) is 2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCCOc3ccccc3F)cc12.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is QXZSHWOQODXALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3S/c1-13-16-12-19(21(26)28-11-10-27-18-5-3-2-4-17(18)23)29-20(16)25(24-13)15-8-6-14(22)7-9-15/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 430.89 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 5152713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).